MMsINC Database Search


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MMsINC code: MMs02391369

Type: Neutral
Formula: C₁₅H₁₀N₂O

SMILES:

O=C(\C(=C/c1cccnc1)\C#N)c1ccccc1

InChI:

InChI=1/C15H10N2O/c16-10-14(9-12-5-4-8-17-11-12)15(18)13-6-2-1-3-7-13/h1-9,11H/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1733 kcal/mol

Physical Properties
Molecular Weight: 234.258 g/mol	logS: -3.09233	SlogP: 2.87148	Reactive groups: 1

Topological Properties
Globularity: 0.0361355	Sterimol/B1: 2.62696	Sterimol/B2: 3.16316	Sterimol/B3: 3.21334
Sterimol/B4: 5.01496	Sterimol/L: 14.5852

Surface and Volume Properties
Accessible surface: 454.631	Positive charged surface: 247.56	Negative charged surface: 207.072	Volume: 230.75
Hydrophobic surface: 358.952	Hydrophilic surface: 95.679

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.